REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2nz0_1_C DATA FIRST_RESID 37 DATA SEQUENCE MGLEQLEAQT NFTKRELQVL YRGFKNECPS GVVNEDTFKQ IYAQFFPHGD DATA SEQUENCE ASTYAHYLFN AFDTTQTGSV KFEDFVTALS ILLRGTVHEK LRWTFNLYDI DATA SEQUENCE NKDGYINKEE MMDIVKAIYD MMXXXXXXXX XXDTPRQHVD VFFQKMDKNK DATA SEQUENCE DGIVTLDEFL ESCQEDDNIM RSLQLFQNVM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 37 M HA 0.000 nan 4.480 nan 0.000 0.227 37 M C 0.000 176.320 176.300 0.034 0.000 1.140 37 M CA 0.000 55.352 55.300 0.086 0.000 0.988 37 M CB 0.000 32.627 32.600 0.046 0.000 1.302 38 G N 0.618 109.433 108.800 0.024 0.000 1.824 38 G HA2 0.447 4.410 3.960 0.004 0.000 0.294 38 G HA3 0.447 4.410 3.960 0.004 0.000 0.294 38 G C -0.745 174.163 174.900 0.014 0.000 1.796 38 G CA -0.489 44.614 45.100 0.007 0.000 0.919 38 G HN 1.058 nan 8.290 nan 0.000 0.595 39 L N 2.066 123.281 121.223 -0.012 0.000 2.017 39 L HA 0.002 4.345 4.340 0.004 0.000 0.208 39 L C 2.791 179.677 176.870 0.026 0.000 1.073 39 L CA 3.066 57.907 54.840 0.003 0.000 0.745 39 L CB -0.269 41.775 42.059 -0.025 0.000 0.894 39 L HN 0.815 nan 8.230 nan 0.000 0.432 40 E N -1.571 118.639 120.200 0.017 0.000 2.152 40 E HA -0.277 4.076 4.350 0.004 0.000 0.192 40 E C 2.076 178.692 176.600 0.026 0.000 0.983 40 E CA 1.066 57.479 56.400 0.022 0.000 0.818 40 E CB -0.611 29.098 29.700 0.014 0.000 0.758 40 E HN 0.696 nan 8.360 nan 0.000 0.467 41 Q N 0.446 120.261 119.800 0.025 0.000 2.079 41 Q HA -0.135 4.208 4.340 0.004 0.000 0.200 41 Q C 2.120 178.140 176.000 0.034 0.000 0.974 41 Q CA 0.944 56.763 55.803 0.027 0.000 0.840 41 Q CB 0.085 28.837 28.738 0.025 0.000 0.898 41 Q HN 0.290 nan 8.270 nan 0.000 0.430 42 L N 1.052 122.303 121.223 0.047 0.000 2.156 42 L HA -0.118 4.225 4.340 0.004 0.000 0.208 42 L C 2.194 179.104 176.870 0.068 0.000 1.095 42 L CA 1.574 56.449 54.840 0.059 0.000 0.770 42 L CB -0.473 41.639 42.059 0.088 0.000 0.914 42 L HN 0.287 nan 8.230 nan 0.000 0.439 43 E N -0.587 119.654 120.200 0.068 0.000 2.118 43 E HA -0.246 4.107 4.350 0.004 0.000 0.195 43 E C 2.168 178.794 176.600 0.044 0.000 0.992 43 E CA 1.125 57.567 56.400 0.069 0.000 0.804 43 E CB 0.050 29.786 29.700 0.060 0.000 0.741 43 E HN 0.502 nan 8.360 nan 0.000 0.458 44 A N 1.093 123.932 122.820 0.032 0.000 1.898 44 A HA -0.193 4.130 4.320 0.004 0.000 0.214 44 A C 2.053 179.643 177.584 0.010 0.000 1.183 44 A CA 1.415 53.463 52.037 0.018 0.000 0.622 44 A CB -0.459 18.550 19.000 0.016 0.000 0.824 44 A HN 0.448 nan 8.150 nan 0.000 0.444 45 Q N 0.041 119.850 119.800 0.014 0.000 2.444 45 Q HA 0.064 4.406 4.340 0.004 0.000 0.206 45 Q C 0.521 176.518 176.000 -0.005 0.000 0.948 45 Q CA 0.890 56.697 55.803 0.005 0.000 0.946 45 Q CB -0.383 28.361 28.738 0.011 0.000 1.027 45 Q HN 0.562 nan 8.270 nan 0.000 0.513 46 T N -2.993 111.562 114.554 0.001 0.000 2.883 46 T HA 0.373 4.726 4.350 0.004 0.000 0.284 46 T C 0.354 175.003 174.700 -0.085 0.000 1.041 46 T CA -0.874 61.206 62.100 -0.034 0.000 1.007 46 T CB 1.306 70.213 68.868 0.065 0.000 1.220 46 T HN -0.024 nan 8.240 nan 0.000 0.552 47 N N -0.806 117.745 118.700 -0.249 0.000 2.299 47 N HA 0.219 4.961 4.740 0.004 0.000 0.187 47 N C -0.348 175.013 175.510 -0.248 0.000 1.099 47 N CA -0.020 52.869 53.050 -0.268 0.000 0.867 47 N CB -0.127 38.152 38.487 -0.347 0.000 0.974 47 N HN 0.558 nan 8.380 nan 0.000 0.477 48 F N 1.524 121.474 119.950 -0.001 0.000 2.418 48 F HA 0.098 4.628 4.527 0.004 0.000 0.341 48 F C 1.745 177.563 175.800 0.030 0.000 1.120 48 F CA -0.744 57.264 58.000 0.014 0.000 1.232 48 F CB 0.447 39.454 39.000 0.011 0.000 1.175 48 F HN -0.167 nan 8.300 nan 0.000 0.569 49 T N -1.171 113.530 114.554 0.246 0.000 2.788 49 T HA 0.150 4.503 4.350 0.004 0.000 0.287 49 T C 1.155 175.939 174.700 0.140 0.000 1.007 49 T CA -0.894 61.297 62.100 0.152 0.000 1.005 49 T CB 1.146 70.088 68.868 0.123 0.000 1.012 49 T HN 0.718 nan 8.240 nan 0.000 0.530 50 K N -0.084 120.374 120.400 0.097 0.000 2.074 50 K HA -0.162 4.160 4.320 0.004 0.000 0.209 50 K C 2.429 179.074 176.600 0.075 0.000 1.048 50 K CA 1.083 57.417 56.287 0.078 0.000 0.926 50 K CB -0.027 32.505 32.500 0.054 0.000 0.713 50 K HN 0.421 nan 8.250 nan 0.000 0.444 51 R N 0.569 121.113 120.500 0.074 0.000 2.092 51 R HA -0.093 4.249 4.340 0.004 0.000 0.231 51 R C 2.039 178.379 176.300 0.067 0.000 1.119 51 R CA 1.352 57.490 56.100 0.064 0.000 0.970 51 R CB -0.257 30.079 30.300 0.059 0.000 0.864 51 R HN 0.416 nan 8.270 nan 0.000 0.440 52 E N 0.634 120.885 120.200 0.085 0.000 2.152 52 E HA -0.068 4.285 4.350 0.004 0.000 0.192 52 E C 2.057 178.659 176.600 0.004 0.000 0.983 52 E CA 0.549 56.980 56.400 0.052 0.000 0.818 52 E CB -0.051 29.718 29.700 0.116 0.000 0.758 52 E HN 0.187 nan 8.360 nan 0.000 0.467 53 L N 0.905 122.169 121.223 0.069 0.000 2.201 53 L HA -0.212 4.131 4.340 0.004 0.000 0.212 53 L C 2.372 179.340 176.870 0.164 0.000 1.105 53 L CA 1.126 56.037 54.840 0.118 0.000 0.775 53 L CB -0.175 41.982 42.059 0.163 0.000 0.913 53 L HN 0.157 nan 8.230 nan 0.000 0.440 54 Q N -0.996 118.866 119.800 0.104 0.000 2.083 54 Q HA -0.137 4.206 4.340 0.004 0.000 0.198 54 Q C 2.342 178.410 176.000 0.114 0.000 0.969 54 Q CA 1.251 57.114 55.803 0.099 0.000 0.838 54 Q CB -0.091 28.682 28.738 0.058 0.000 0.900 54 Q HN 0.354 nan 8.270 nan 0.000 0.436 55 V N 1.287 121.248 119.914 0.078 0.000 2.358 55 V HA -0.239 3.884 4.120 0.004 0.000 0.246 55 V C 2.199 178.342 176.094 0.083 0.000 1.047 55 V CA 1.455 63.791 62.300 0.059 0.000 1.035 55 V CB -0.503 31.340 31.823 0.034 0.000 0.658 55 V HN 0.314 nan 8.190 nan 0.000 0.452 56 L N -1.381 119.903 121.223 0.103 0.000 2.046 56 L HA -0.211 4.131 4.340 0.004 0.000 0.208 56 L C 2.495 179.574 176.870 0.348 0.000 1.077 56 L CA 1.984 56.952 54.840 0.212 0.000 0.747 56 L CB -0.680 41.445 42.059 0.111 0.000 0.896 56 L HN 0.364 nan 8.230 nan 0.000 0.432 57 Y N 0.906 121.263 120.300 0.095 0.000 2.145 57 Y HA -0.244 4.309 4.550 0.004 0.000 0.286 57 Y C 2.776 178.594 175.900 -0.136 0.000 1.145 57 Y CA 1.502 59.409 58.100 -0.321 0.000 1.148 57 Y CB -0.133 38.023 38.460 -0.507 0.000 0.981 57 Y HN -0.037 nan 8.280 nan 0.000 0.507 58 R N -0.685 119.803 120.500 -0.020 0.000 2.091 58 R HA -0.142 4.201 4.340 0.004 0.000 0.238 58 R C 2.550 178.788 176.300 -0.104 0.000 1.136 58 R CA 1.294 57.350 56.100 -0.074 0.000 0.959 58 R CB -0.912 29.390 30.300 0.002 0.000 0.856 58 R HN 0.499 nan 8.270 nan 0.000 0.437 59 G N -0.186 108.602 108.800 -0.020 0.000 2.422 59 G HA2 -0.265 3.698 3.960 0.004 0.000 0.218 59 G HA3 -0.265 3.698 3.960 0.004 0.000 0.218 59 G C 1.173 176.043 174.900 -0.049 0.000 1.140 59 G CA 0.195 45.294 45.100 -0.002 0.000 0.775 59 G HN 0.266 nan 8.290 nan 0.000 0.545 60 F N 0.942 120.737 119.950 -0.258 0.000 2.149 60 F HA 0.236 4.765 4.527 0.004 0.000 0.294 60 F C 2.498 178.009 175.800 -0.482 0.000 1.095 60 F CA 1.488 59.224 58.000 -0.440 0.000 1.276 60 F CB -0.011 38.714 39.000 -0.459 0.000 1.023 60 F HN 0.037 nan 8.300 nan 0.000 0.480 61 K N 0.174 120.271 120.400 -0.506 0.000 2.209 61 K HA -0.157 4.165 4.320 0.004 0.000 0.204 61 K C 1.690 178.042 176.600 -0.412 0.000 1.048 61 K CA 1.238 57.193 56.287 -0.553 0.000 0.940 61 K CB -0.171 31.966 32.500 -0.605 0.000 0.729 61 K HN 0.246 nan 8.250 nan 0.000 0.451 62 N N 0.711 119.214 118.700 -0.329 0.000 2.396 62 N HA -0.107 4.636 4.740 0.004 0.000 0.180 62 N C 1.092 176.434 175.510 -0.280 0.000 1.028 62 N CA 0.982 53.881 53.050 -0.250 0.000 0.893 62 N CB 0.195 38.574 38.487 -0.181 0.000 0.967 62 N HN 0.197 nan 8.380 nan 0.000 0.440 63 E N -0.522 119.456 120.200 -0.369 0.000 2.340 63 E HA 0.070 4.423 4.350 0.004 0.000 0.194 63 E C 0.171 176.499 176.600 -0.453 0.000 0.996 63 E CA 0.239 56.409 56.400 -0.383 0.000 0.869 63 E CB 0.219 29.685 29.700 -0.390 0.000 0.835 63 E HN 0.414 nan 8.360 nan 0.000 0.493 64 C N -0.162 118.791 119.300 -0.579 0.000 3.220 64 C HA 0.474 4.936 4.460 0.004 0.000 0.352 64 C C -2.911 171.814 174.990 -0.442 0.000 1.031 64 C CA -2.329 56.382 59.018 -0.511 0.000 1.338 64 C CB 0.696 28.073 27.740 -0.605 0.000 1.763 64 C HN -0.038 nan 8.230 nan 0.000 0.548 65 P HA 0.348 nan 4.420 nan 0.000 0.283 65 P C 0.839 178.053 177.300 -0.142 0.000 1.412 65 P CA 0.768 63.740 63.100 -0.214 0.000 0.912 65 P CB 1.042 32.641 31.700 -0.169 0.000 1.132 66 S N 0.759 116.396 115.700 -0.106 0.000 2.580 66 S HA -0.206 4.266 4.470 0.004 0.000 0.251 66 S C 1.169 175.734 174.600 -0.059 0.000 1.281 66 S CA 1.716 59.890 58.200 -0.044 0.000 1.558 66 S CB -1.932 61.253 63.200 -0.025 0.000 1.996 66 S HN 0.780 nan 8.310 nan 0.000 0.656 67 G N 0.684 109.419 108.800 -0.109 0.000 2.606 67 G HA2 0.434 4.397 3.960 0.004 0.000 0.252 67 G HA3 0.434 4.397 3.960 0.004 0.000 0.252 67 G C 0.017 174.853 174.900 -0.108 0.000 1.206 67 G CA -0.160 44.876 45.100 -0.107 0.000 0.861 67 G HN 0.607 nan 8.290 nan 0.000 0.561 68 V N 0.909 120.772 119.914 -0.086 0.000 2.479 68 V HA -0.048 4.075 4.120 0.004 0.000 0.284 68 V C 0.636 176.658 176.094 -0.120 0.000 0.981 68 V CA 0.003 62.262 62.300 -0.069 0.000 1.139 68 V CB 0.330 32.120 31.823 -0.055 0.000 0.947 68 V HN 0.414 nan 8.190 nan 0.000 0.468 69 V N 6.817 126.674 119.914 -0.096 0.000 2.229 69 V HA 0.176 4.299 4.120 0.004 0.000 0.245 69 V C 0.614 176.661 176.094 -0.078 0.000 1.243 69 V CA -0.474 61.724 62.300 -0.169 0.000 1.176 69 V CB -0.822 30.954 31.823 -0.079 0.000 1.323 69 V HN 1.035 nan 8.190 nan 0.000 0.499 70 N N 2.168 120.749 118.700 -0.199 0.000 2.989 70 N HA 0.229 4.971 4.740 0.004 0.000 0.338 70 N C 1.040 176.290 175.510 -0.434 0.000 1.369 70 N CA -0.830 52.041 53.050 -0.298 0.000 0.794 70 N CB 0.974 39.288 38.487 -0.289 0.000 1.359 70 N HN 0.261 nan 8.380 nan 0.000 0.609 71 E N -0.516 119.245 120.200 -0.732 0.000 2.077 71 E HA -0.247 4.106 4.350 0.004 0.000 0.193 71 E C 0.513 177.106 176.600 -0.011 0.000 0.989 71 E CA 1.415 57.655 56.400 -0.266 0.000 0.800 71 E CB -0.160 29.328 29.700 -0.354 0.000 0.746 71 E HN 0.621 nan 8.360 nan 0.000 0.452 72 D N -0.523 119.810 120.400 -0.111 0.000 2.144 72 D HA -0.129 4.514 4.640 0.004 0.000 0.199 72 D C 1.715 177.987 176.300 -0.047 0.000 0.984 72 D CA 1.810 55.780 54.000 -0.050 0.000 0.834 72 D CB -0.134 40.619 40.800 -0.078 0.000 0.955 72 D HN 0.132 nan 8.370 nan 0.000 0.465 73 T N -0.562 113.898 114.554 -0.157 0.000 2.665 73 T HA -0.187 4.165 4.350 0.004 0.000 0.268 73 T C 1.839 176.458 174.700 -0.134 0.000 1.035 73 T CA 1.340 63.297 62.100 -0.238 0.000 1.151 73 T CB -0.753 67.853 68.868 -0.436 0.000 0.862 73 T HN 0.217 nan 8.240 nan 0.000 0.438 74 F N 1.447 121.458 119.950 0.101 0.000 2.126 74 F HA -0.083 4.447 4.527 0.004 0.000 0.299 74 F C 2.613 178.631 175.800 0.365 0.000 1.096 74 F CA 1.138 59.313 58.000 0.293 0.000 1.255 74 F CB -0.271 38.952 39.000 0.371 0.000 0.997 74 F HN 0.042 nan 8.300 nan 0.000 0.479 75 K N 0.517 121.161 120.400 0.408 0.000 2.063 75 K HA -0.254 4.068 4.320 0.004 0.000 0.208 75 K C 1.969 178.718 176.600 0.249 0.000 1.048 75 K CA 1.794 58.272 56.287 0.319 0.000 0.928 75 K CB -0.185 32.425 32.500 0.183 0.000 0.713 75 K HN 0.376 nan 8.250 nan 0.000 0.442 76 Q N 0.122 120.004 119.800 0.136 0.000 2.119 76 Q HA -0.098 4.245 4.340 0.004 0.000 0.201 76 Q C 2.149 178.167 176.000 0.030 0.000 0.972 76 Q CA 1.423 57.256 55.803 0.050 0.000 0.847 76 Q CB -0.035 28.685 28.738 -0.030 0.000 0.903 76 Q HN 0.373 nan 8.270 nan 0.000 0.433 77 I N -0.680 119.912 120.570 0.038 0.000 2.163 77 I HA -0.265 3.908 4.170 0.004 0.000 0.240 77 I C 1.582 177.711 176.117 0.021 0.000 1.081 77 I CA 1.326 62.583 61.300 -0.073 0.000 1.353 77 I CB -0.259 37.657 38.000 -0.140 0.000 1.054 77 I HN 0.168 nan 8.210 nan 0.000 0.407 78 Y N 0.598 121.153 120.300 0.426 0.000 2.516 78 Y HA 0.016 4.569 4.550 0.004 0.000 0.291 78 Y C 2.522 178.691 175.900 0.448 0.000 1.131 78 Y CA 0.614 59.064 58.100 0.583 0.000 1.281 78 Y CB -0.421 38.403 38.460 0.605 0.000 1.013 78 Y HN 0.102 nan 8.280 nan 0.000 0.554 79 A N -0.075 122.974 122.820 0.382 0.000 2.015 79 A HA -0.196 4.126 4.320 0.004 0.000 0.219 79 A C 2.009 179.667 177.584 0.125 0.000 1.163 79 A CA 1.316 53.502 52.037 0.249 0.000 0.646 79 A CB -0.372 18.723 19.000 0.159 0.000 0.806 79 A HN 0.493 nan 8.150 nan 0.000 0.448 80 Q N -1.531 118.267 119.800 -0.003 0.000 2.137 80 Q HA -0.029 4.314 4.340 0.004 0.000 0.198 80 Q C 1.624 177.470 176.000 -0.257 0.000 0.960 80 Q CA 1.267 56.961 55.803 -0.181 0.000 0.847 80 Q CB -0.214 28.315 28.738 -0.348 0.000 0.915 80 Q HN 0.766 nan 8.270 nan 0.000 0.448 81 F N -0.442 119.396 119.950 -0.185 0.000 2.146 81 F HA -0.087 4.443 4.527 0.004 0.000 0.298 81 F C 0.444 175.872 175.800 -0.620 0.000 1.096 81 F CA 0.635 58.331 58.000 -0.506 0.000 1.275 81 F CB 0.271 38.780 39.000 -0.818 0.000 1.008 81 F HN -0.073 nan 8.300 nan 0.000 0.480 82 F N 0.566 120.679 119.950 0.272 0.000 2.434 82 F HA 0.405 4.934 4.527 0.004 0.000 0.367 82 F C -2.544 173.337 175.800 0.135 0.000 1.093 82 F CA -2.893 55.212 58.000 0.174 0.000 1.085 82 F CB 0.086 39.178 39.000 0.152 0.000 1.322 82 F HN -0.336 nan 8.300 nan 0.000 0.452 83 P HA 0.096 nan 4.420 nan 0.000 0.272 83 P C -0.439 177.015 177.300 0.256 0.000 1.240 83 P CA -0.064 63.155 63.100 0.198 0.000 0.791 83 P CB 0.287 32.084 31.700 0.162 0.000 0.978 84 H N -1.335 117.790 119.070 0.091 0.000 2.626 84 H HA -0.057 4.502 4.556 0.005 0.000 0.317 84 H C 0.301 175.679 175.328 0.083 0.000 1.140 84 H CA 1.651 57.744 56.048 0.075 0.000 1.134 84 H CB -1.590 28.208 29.762 0.059 0.000 1.486 84 H HN 0.702 nan 8.280 nan 0.000 0.417 85 G N 0.386 109.270 108.800 0.139 0.000 2.752 85 G HA2 0.338 4.300 3.960 0.004 0.000 0.298 85 G HA3 0.338 4.300 3.960 0.004 0.000 0.298 85 G C -1.789 173.183 174.900 0.120 0.000 1.434 85 G CA -0.678 44.496 45.100 0.124 0.000 1.004 85 G HN 0.161 nan 8.290 nan 0.000 0.560 86 D N 1.679 122.137 120.400 0.098 0.000 2.339 86 D HA 0.464 5.106 4.640 0.004 0.000 0.241 86 D C 1.064 177.447 176.300 0.138 0.000 1.183 86 D CA 0.070 54.132 54.000 0.103 0.000 0.859 86 D CB 1.688 42.533 40.800 0.075 0.000 1.067 86 D HN 0.453 nan 8.370 nan 0.000 0.484 87 A N 2.997 125.928 122.820 0.186 0.000 2.307 87 A HA 0.053 4.376 4.320 0.004 0.000 0.218 87 A C 2.040 179.767 177.584 0.238 0.000 1.228 87 A CA -0.013 52.177 52.037 0.255 0.000 0.857 87 A CB 0.093 19.321 19.000 0.380 0.000 0.897 87 A HN 0.498 nan 8.150 nan 0.000 0.495 88 S N 0.655 116.450 115.700 0.157 0.000 2.359 88 S HA -0.219 4.254 4.470 0.004 0.000 0.222 88 S C 2.353 177.004 174.600 0.084 0.000 1.038 88 S CA 2.331 60.595 58.200 0.107 0.000 1.051 88 S CB -0.666 62.568 63.200 0.056 0.000 0.944 88 S HN 0.897 nan 8.310 nan 0.000 0.433 89 T N -0.274 114.330 114.554 0.083 0.000 2.737 89 T HA -0.163 4.189 4.350 0.004 0.000 0.265 89 T C 1.724 176.444 174.700 0.033 0.000 1.038 89 T CA 1.452 63.561 62.100 0.015 0.000 1.144 89 T CB -0.860 68.074 68.868 0.110 0.000 0.866 89 T HN 0.441 nan 8.240 nan 0.000 0.434 90 Y N 2.799 123.165 120.300 0.111 0.000 2.181 90 Y HA 0.079 4.632 4.550 0.005 0.000 0.288 90 Y C 2.763 178.713 175.900 0.083 0.000 1.146 90 Y CA 0.892 59.088 58.100 0.161 0.000 1.164 90 Y CB -1.018 37.481 38.460 0.065 0.000 0.982 90 Y HN 0.291 nan 8.280 nan 0.000 0.515 91 A N 0.153 122.967 122.820 -0.011 0.000 1.958 91 A HA -0.329 3.994 4.320 0.004 0.000 0.221 91 A C 2.363 179.927 177.584 -0.034 0.000 1.178 91 A CA 2.172 54.204 52.037 -0.008 0.000 0.642 91 A CB -1.484 17.655 19.000 0.232 0.000 0.816 91 A HN 0.794 nan 8.150 nan 0.000 0.453 92 H N -1.995 116.981 119.070 -0.156 0.000 2.326 92 H HA -0.170 4.389 4.556 0.004 0.000 0.301 92 H C 1.980 177.214 175.328 -0.157 0.000 1.081 92 H CA 2.238 58.183 56.048 -0.171 0.000 1.334 92 H CB -0.134 29.424 29.762 -0.341 0.000 1.385 92 H HN 0.569 nan 8.280 nan 0.000 0.504 93 Y N 0.491 120.730 120.300 -0.101 0.000 2.224 93 Y HA -0.177 4.376 4.550 0.004 0.000 0.289 93 Y C 2.874 178.582 175.900 -0.320 0.000 1.146 93 Y CA 0.532 58.513 58.100 -0.199 0.000 1.182 93 Y CB -0.467 37.933 38.460 -0.100 0.000 0.983 93 Y HN 0.221 nan 8.280 nan 0.000 0.524 94 L N -0.949 120.076 121.223 -0.330 0.000 2.156 94 L HA -0.209 4.133 4.340 0.004 0.000 0.208 94 L C 2.078 178.841 176.870 -0.178 0.000 1.095 94 L CA 1.753 56.348 54.840 -0.408 0.000 0.770 94 L CB -0.797 40.770 42.059 -0.820 0.000 0.914 94 L HN 0.298 nan 8.230 nan 0.000 0.439 95 F N 0.822 120.620 119.950 -0.254 0.000 2.206 95 F HA -0.182 4.348 4.527 0.004 0.000 0.298 95 F C 2.436 178.240 175.800 0.007 0.000 1.090 95 F CA 1.474 59.487 58.000 0.021 0.000 1.323 95 F CB -0.181 38.886 39.000 0.111 0.000 1.028 95 F HN 0.206 nan 8.300 nan 0.000 0.492 96 N N 0.672 119.285 118.700 -0.145 0.000 2.223 96 N HA -0.188 4.555 4.740 0.004 0.000 0.185 96 N C 1.911 177.256 175.510 -0.276 0.000 1.016 96 N CA 0.991 53.900 53.050 -0.236 0.000 0.863 96 N CB -0.101 38.240 38.487 -0.243 0.000 0.983 96 N HN 0.393 nan 8.380 nan 0.000 0.429 97 A N 0.063 122.676 122.820 -0.345 0.000 2.015 97 A HA 0.013 4.336 4.320 0.004 0.000 0.219 97 A C 1.072 178.303 177.584 -0.588 0.000 1.163 97 A CA 0.720 52.404 52.037 -0.588 0.000 0.646 97 A CB -0.327 18.148 19.000 -0.875 0.000 0.806 97 A HN 0.246 nan 8.150 nan 0.000 0.448 98 F N -1.319 118.471 119.950 -0.266 0.000 2.219 98 F HA 0.400 4.929 4.527 0.004 0.000 0.249 98 F C 0.788 176.445 175.800 -0.238 0.000 0.872 98 F CA 0.201 58.093 58.000 -0.179 0.000 1.132 98 F CB -0.010 38.937 39.000 -0.089 0.000 1.994 98 F HN 0.149 nan 8.300 nan 0.000 0.603 99 D N -0.195 120.246 120.400 0.069 0.000 3.908 99 D HA -0.149 4.494 4.640 0.004 0.000 0.237 99 D C 0.034 176.325 176.300 -0.015 0.000 1.091 99 D CA 0.834 54.810 54.000 -0.040 0.000 1.147 99 D CB -0.704 39.992 40.800 -0.174 0.000 0.857 99 D HN 0.515 nan 8.370 nan 0.000 0.410 100 T N 0.459 115.030 114.554 0.028 0.000 2.978 100 T HA 0.102 4.455 4.350 0.004 0.000 0.248 100 T C 1.589 176.303 174.700 0.022 0.000 1.018 100 T CA 0.950 63.059 62.100 0.016 0.000 1.026 100 T CB 0.202 69.088 68.868 0.029 0.000 1.032 100 T HN 0.407 nan 8.240 nan 0.000 0.485 101 T N 2.774 117.350 114.554 0.037 0.000 3.219 101 T HA 0.071 4.423 4.350 0.004 0.000 0.197 101 T C 1.592 176.312 174.700 0.034 0.000 0.844 101 T CA 0.875 62.998 62.100 0.038 0.000 2.320 101 T CB -0.161 68.737 68.868 0.051 0.000 1.777 101 T HN 0.397 nan 8.240 nan 0.000 0.406 102 Q N 0.017 119.842 119.800 0.042 0.000 2.451 102 Q HA 0.159 4.502 4.340 0.004 0.000 0.216 102 Q C 1.778 177.809 176.000 0.052 0.000 0.746 102 Q CA 0.572 56.400 55.803 0.041 0.000 0.940 102 Q CB -0.855 27.906 28.738 0.038 0.000 1.311 102 Q HN 0.534 nan 8.270 nan 0.000 0.481 103 T N -1.580 113.012 114.554 0.063 0.000 3.163 103 T HA 0.348 4.701 4.350 0.004 0.000 0.260 103 T C 1.639 176.399 174.700 0.101 0.000 1.156 103 T CA 0.831 62.977 62.100 0.076 0.000 1.072 103 T CB -0.202 68.714 68.868 0.080 0.000 0.937 103 T HN 0.708 nan 8.240 nan 0.000 0.528 104 G N 1.916 110.774 108.800 0.097 0.000 4.148 104 G HA2 -0.364 3.599 3.960 0.004 0.000 0.221 104 G HA3 -0.364 3.599 3.960 0.004 0.000 0.221 104 G C 0.564 175.586 174.900 0.204 0.000 1.373 104 G CA 0.355 45.536 45.100 0.136 0.000 0.940 104 G HN 1.390 nan 8.290 nan 0.000 0.610 105 S N 0.757 116.624 115.700 0.278 0.000 2.533 105 S HA 0.476 4.949 4.470 0.004 0.000 0.282 105 S C 0.322 175.052 174.600 0.216 0.000 1.304 105 S CA 0.123 58.531 58.200 0.348 0.000 1.063 105 S CB 2.099 65.432 63.200 0.223 0.000 0.881 105 S HN 1.716 nan 8.310 nan 0.000 0.493 106 V N 4.674 124.727 119.914 0.233 0.000 2.455 106 V HA 0.275 4.398 4.120 0.004 0.000 0.273 106 V C 0.451 176.641 176.094 0.160 0.000 1.045 106 V CA -0.638 61.735 62.300 0.121 0.000 0.976 106 V CB -0.077 31.726 31.823 -0.032 0.000 0.993 106 V HN 1.038 nan 8.190 nan 0.000 0.475 107 K N 5.129 125.615 120.400 0.145 0.000 2.117 107 K HA 0.234 4.556 4.320 0.004 0.000 0.240 107 K C 0.824 177.484 176.600 0.101 0.000 1.031 107 K CA -0.217 56.176 56.287 0.176 0.000 0.909 107 K CB 0.637 33.226 32.500 0.148 0.000 1.097 107 K HN 0.522 nan 8.250 nan 0.000 0.492 108 F N 1.004 120.857 119.950 -0.160 0.000 2.186 108 F HA -0.146 4.384 4.527 0.004 0.000 0.299 108 F C 1.715 177.455 175.800 -0.102 0.000 1.090 108 F CA 1.481 59.176 58.000 -0.507 0.000 1.307 108 F CB 0.086 38.798 39.000 -0.481 0.000 1.019 108 F HN 0.695 nan 8.300 nan 0.000 0.489 109 E N 0.743 120.899 120.200 -0.073 0.000 2.049 109 E HA -0.254 4.099 4.350 0.004 0.000 0.198 109 E C 1.686 178.228 176.600 -0.096 0.000 1.007 109 E CA 2.069 58.408 56.400 -0.103 0.000 0.809 109 E CB -0.508 29.207 29.700 0.025 0.000 0.749 109 E HN 0.450 nan 8.360 nan 0.000 0.450 110 D N -0.888 119.519 120.400 0.011 0.000 2.219 110 D HA -0.096 4.546 4.640 0.004 0.000 0.205 110 D C 1.421 177.829 176.300 0.181 0.000 0.970 110 D CA 0.446 54.521 54.000 0.125 0.000 0.851 110 D CB -0.146 40.774 40.800 0.199 0.000 0.943 110 D HN 0.138 nan 8.370 nan 0.000 0.488 111 F N 0.397 120.259 119.950 -0.147 0.000 2.163 111 F HA -0.091 4.439 4.527 0.004 0.000 0.297 111 F C 2.000 177.718 175.800 -0.136 0.000 1.094 111 F CA 0.842 58.757 58.000 -0.141 0.000 1.290 111 F CB -0.279 38.534 39.000 -0.312 0.000 1.017 111 F HN -0.125 nan 8.300 nan 0.000 0.483 112 V N 0.107 119.696 119.914 -0.541 0.000 2.878 112 V HA -0.132 3.990 4.120 0.004 0.000 0.250 112 V C 2.310 178.302 176.094 -0.169 0.000 1.075 112 V CA 2.071 64.049 62.300 -0.537 0.000 1.096 112 V CB -0.523 30.869 31.823 -0.717 0.000 0.724 112 V HN 0.651 nan 8.190 nan 0.000 0.467 113 T N -1.721 112.762 114.554 -0.118 0.000 2.904 113 T HA 0.011 4.364 4.350 0.004 0.000 0.267 113 T C 1.906 176.593 174.700 -0.022 0.000 1.059 113 T CA 1.211 63.293 62.100 -0.030 0.000 1.137 113 T CB -0.438 68.430 68.868 0.000 0.000 0.879 113 T HN 0.485 nan 8.240 nan 0.000 0.467 114 A N 1.042 123.863 122.820 0.002 0.000 1.968 114 A HA 0.257 4.580 4.320 0.004 0.000 0.217 114 A C 2.211 179.609 177.584 -0.310 0.000 1.169 114 A CA 0.900 52.909 52.037 -0.046 0.000 0.638 114 A CB -0.715 18.419 19.000 0.224 0.000 0.812 114 A HN 0.425 nan 8.150 nan 0.000 0.446 115 L N -0.822 120.247 121.223 -0.256 0.000 2.240 115 L HA 0.045 4.388 4.340 0.004 0.000 0.211 115 L C 2.556 179.436 176.870 0.017 0.000 1.106 115 L CA 1.786 56.503 54.840 -0.204 0.000 0.793 115 L CB -0.372 41.500 42.059 -0.311 0.000 0.927 115 L HN 0.334 nan 8.230 nan 0.000 0.446 116 S N -0.927 114.777 115.700 0.006 0.000 2.383 116 S HA -0.113 4.359 4.470 0.004 0.000 0.227 116 S C 1.983 176.420 174.600 -0.271 0.000 1.026 116 S CA 1.209 59.213 58.200 -0.327 0.000 0.981 116 S CB -0.199 62.835 63.200 -0.276 0.000 0.818 116 S HN 0.351 nan 8.310 nan 0.000 0.472 117 I N 1.346 121.808 120.570 -0.179 0.000 2.252 117 I HA -0.039 4.134 4.170 0.004 0.000 0.245 117 I C 2.030 178.044 176.117 -0.172 0.000 1.102 117 I CA 1.094 62.310 61.300 -0.139 0.000 1.385 117 I CB -0.264 37.702 38.000 -0.057 0.000 1.064 117 I HN 0.288 nan 8.210 nan 0.000 0.414 118 L N -0.850 120.213 121.223 -0.266 0.000 2.217 118 L HA -0.117 4.226 4.340 0.004 0.000 0.211 118 L C 1.994 178.763 176.870 -0.167 0.000 1.107 118 L CA 0.982 55.662 54.840 -0.266 0.000 0.783 118 L CB -0.184 41.616 42.059 -0.432 0.000 0.919 118 L HN 0.251 nan 8.230 nan 0.000 0.442 119 L N -1.811 119.320 121.223 -0.154 0.000 2.500 119 L HA 0.113 4.455 4.340 0.004 0.000 0.219 119 L C 2.198 178.964 176.870 -0.173 0.000 1.057 119 L CA 0.021 54.777 54.840 -0.141 0.000 0.854 119 L CB 0.020 42.042 42.059 -0.062 0.000 1.078 119 L HN 0.116 nan 8.230 nan 0.000 0.480 120 R N 0.106 120.481 120.500 -0.208 0.000 2.383 120 R HA 0.274 4.616 4.340 0.004 0.000 0.205 120 R C 0.933 177.173 176.300 -0.100 0.000 0.875 120 R CA 0.460 56.463 56.100 -0.162 0.000 1.039 120 R CB -0.450 29.680 30.300 -0.284 0.000 1.267 120 R HN 0.136 nan 8.270 nan 0.000 0.635 121 G N 2.233 110.963 108.800 -0.117 0.000 2.559 121 G HA2 0.071 4.033 3.960 0.004 0.000 0.235 121 G HA3 0.071 4.033 3.960 0.004 0.000 0.235 121 G C 0.287 175.173 174.900 -0.024 0.000 1.266 121 G CA 0.145 45.205 45.100 -0.066 0.000 0.847 121 G HN 0.258 nan 8.290 nan 0.000 0.583 122 T N -1.222 113.333 114.554 0.002 0.000 2.856 122 T HA -0.039 4.314 4.350 0.004 0.000 0.329 122 T C 1.576 176.289 174.700 0.023 0.000 1.094 122 T CA -0.022 62.094 62.100 0.027 0.000 1.112 122 T CB 1.258 70.163 68.868 0.061 0.000 1.009 122 T HN 0.686 nan 8.240 nan 0.000 0.550 123 V N 1.811 121.722 119.914 -0.006 0.000 2.380 123 V HA -0.218 3.904 4.120 0.004 0.000 0.251 123 V C 2.197 178.211 176.094 -0.134 0.000 1.063 123 V CA 2.079 64.323 62.300 -0.093 0.000 1.055 123 V CB -1.114 30.605 31.823 -0.174 0.000 0.657 123 V HN 1.039 nan 8.190 nan 0.000 0.455 124 H N -0.674 118.403 119.070 0.012 0.000 2.556 124 H HA 0.094 4.653 4.556 0.005 0.000 0.268 124 H C 2.100 177.449 175.328 0.035 0.000 0.996 124 H CA 1.042 57.100 56.048 0.017 0.000 1.157 124 H CB 0.299 30.059 29.762 -0.003 0.000 1.355 124 H HN 0.571 nan 8.280 nan 0.000 0.597 125 E N -0.048 120.223 120.200 0.118 0.000 2.206 125 E HA 0.013 4.365 4.350 0.004 0.000 0.195 125 E C 1.577 178.251 176.600 0.123 0.000 0.935 125 E CA 0.019 56.483 56.400 0.106 0.000 0.875 125 E CB 0.384 30.124 29.700 0.067 0.000 0.841 125 E HN 0.286 nan 8.360 nan 0.000 0.477 126 K N 0.907 121.353 120.400 0.077 0.000 2.032 126 K HA -0.107 4.216 4.320 0.004 0.000 0.209 126 K C 2.158 178.852 176.600 0.156 0.000 1.048 126 K CA 1.063 57.395 56.287 0.076 0.000 0.927 126 K CB -0.086 32.424 32.500 0.018 0.000 0.712 126 K HN 0.080 nan 8.250 nan 0.000 0.441 127 L N 0.357 121.670 121.223 0.150 0.000 2.093 127 L HA -0.122 4.220 4.340 0.004 0.000 0.208 127 L C 2.683 179.736 176.870 0.304 0.000 1.085 127 L CA 0.924 55.928 54.840 0.273 0.000 0.755 127 L CB -0.315 41.861 42.059 0.195 0.000 0.904 127 L HN 0.168 nan 8.230 nan 0.000 0.435 128 R N -0.631 119.997 120.500 0.214 0.000 2.096 128 R HA -0.239 4.104 4.340 0.004 0.000 0.235 128 R C 2.210 178.604 176.300 0.156 0.000 1.127 128 R CA 1.874 58.080 56.100 0.176 0.000 0.968 128 R CB -0.323 30.052 30.300 0.125 0.000 0.861 128 R HN 0.374 nan 8.270 nan 0.000 0.440 129 W N 0.475 121.770 121.300 -0.010 0.000 2.379 129 W HA -0.118 4.544 4.660 0.005 0.000 0.307 129 W C 2.070 178.492 176.519 -0.162 0.000 1.200 129 W CA 1.838 59.125 57.345 -0.096 0.000 1.297 129 W CB -0.256 29.138 29.460 -0.110 0.000 1.140 129 W HN -0.014 nan 8.180 nan 0.000 0.507 130 T N 0.485 115.169 114.554 0.217 0.000 2.788 130 T HA -0.268 4.085 4.350 0.004 0.000 0.268 130 T C 1.436 175.876 174.700 -0.434 0.000 1.044 130 T CA 1.598 63.644 62.100 -0.090 0.000 1.139 130 T CB -0.740 68.160 68.868 0.054 0.000 0.867 130 T HN 0.200 nan 8.240 nan 0.000 0.454 131 F N 2.744 122.476 119.950 -0.364 0.000 2.113 131 F HA -0.081 4.448 4.527 0.004 0.000 0.297 131 F C 2.161 177.742 175.800 -0.364 0.000 1.103 131 F CA 1.333 59.061 58.000 -0.453 0.000 1.248 131 F CB -0.511 38.302 39.000 -0.311 0.000 0.999 131 F HN 0.071 nan 8.300 nan 0.000 0.475 132 N N 0.455 118.950 118.700 -0.342 0.000 2.205 132 N HA -0.212 4.531 4.740 0.004 0.000 0.186 132 N C 1.753 176.893 175.510 -0.616 0.000 1.015 132 N CA 1.543 54.297 53.050 -0.495 0.000 0.862 132 N CB -0.405 37.794 38.487 -0.479 0.000 0.986 132 N HN 0.413 nan 8.380 nan 0.000 0.429 133 L N -0.640 120.173 121.223 -0.683 0.000 2.072 133 L HA -0.025 4.317 4.340 0.004 0.000 0.205 133 L C 1.424 178.052 176.870 -0.404 0.000 1.079 133 L CA 1.519 55.996 54.840 -0.606 0.000 0.752 133 L CB -0.893 40.822 42.059 -0.574 0.000 0.906 133 L HN 0.176 nan 8.230 nan 0.000 0.436 134 Y N -0.674 119.372 120.300 -0.424 0.000 2.352 134 Y HA -0.049 4.503 4.550 0.004 0.000 0.292 134 Y C 0.849 176.469 175.900 -0.466 0.000 1.136 134 Y CA 0.212 58.050 58.100 -0.436 0.000 1.227 134 Y CB -0.878 37.299 38.460 -0.472 0.000 0.991 134 Y HN 0.285 nan 8.280 nan 0.000 0.545 135 D N 0.281 120.419 120.400 -0.436 0.000 2.393 135 D HA 0.151 4.794 4.640 0.004 0.000 0.232 135 D C 0.886 177.021 176.300 -0.274 0.000 1.192 135 D CA 0.143 53.897 54.000 -0.411 0.000 0.882 135 D CB 0.035 40.454 40.800 -0.636 0.000 1.038 135 D HN 0.134 nan 8.370 nan 0.000 0.499 136 I N 2.717 123.181 120.570 -0.177 0.000 2.162 136 I HA -0.166 4.006 4.170 0.004 0.000 0.238 136 I C 1.837 177.924 176.117 -0.050 0.000 1.076 136 I CA 0.617 61.864 61.300 -0.089 0.000 1.353 136 I CB -0.352 37.632 38.000 -0.027 0.000 1.063 136 I HN 0.395 nan 8.210 nan 0.000 0.408 137 N N 1.140 119.822 118.700 -0.031 0.000 2.571 137 N HA -0.157 4.586 4.740 0.004 0.000 0.189 137 N C 0.005 175.497 175.510 -0.030 0.000 1.154 137 N CA 0.363 53.409 53.050 -0.007 0.000 0.907 137 N CB -0.396 38.102 38.487 0.017 0.000 0.977 137 N HN 0.123 nan 8.380 nan 0.000 0.449 138 K N -0.527 119.825 120.400 -0.080 0.000 3.148 138 K HA -0.206 4.116 4.320 0.004 0.000 0.267 138 K C -0.349 176.219 176.600 -0.054 0.000 0.996 138 K CA 0.932 57.159 56.287 -0.100 0.000 0.737 138 K CB -1.698 30.745 32.500 -0.094 0.000 1.308 138 K HN 0.430 nan 8.250 nan 0.000 0.470 139 D N -0.628 119.755 120.400 -0.027 0.000 2.380 139 D HA 0.105 4.747 4.640 0.004 0.000 0.212 139 D C 1.307 177.594 176.300 -0.023 0.000 1.021 139 D CA 1.711 55.745 54.000 0.056 0.000 0.884 139 D CB 0.449 41.355 40.800 0.176 0.000 1.001 139 D HN 0.546 nan 8.370 nan 0.000 0.506 140 G N -0.940 107.769 108.800 -0.151 0.000 2.175 140 G HA2 -0.167 3.795 3.960 0.004 0.000 0.182 140 G HA3 -0.167 3.795 3.960 0.004 0.000 0.182 140 G C -0.326 174.295 174.900 -0.466 0.000 1.003 140 G CA -0.054 44.848 45.100 -0.331 0.000 0.666 140 G HN 0.274 nan 8.290 nan 0.000 0.506 141 Y N -0.548 119.811 120.300 0.098 0.000 2.553 141 Y HA 0.748 5.301 4.550 0.004 0.000 0.347 141 Y C 0.315 176.226 175.900 0.018 0.000 1.019 141 Y CA -1.349 56.836 58.100 0.142 0.000 1.032 141 Y CB 1.591 40.125 38.460 0.122 0.000 1.284 141 Y HN 0.061 nan 8.280 nan 0.000 0.466 142 I N 2.876 123.607 120.570 0.269 0.000 2.362 142 I HA 0.366 4.539 4.170 0.004 0.000 0.289 142 I C -0.989 175.372 176.117 0.408 0.000 0.994 142 I CA -0.620 60.791 61.300 0.185 0.000 1.158 142 I CB 1.439 39.492 38.000 0.088 0.000 1.315 142 I HN 0.731 nan 8.210 nan 0.000 0.451 143 N N 4.929 123.802 118.700 0.288 0.000 2.457 143 N HA 0.422 5.164 4.740 0.004 0.000 0.290 143 N C 0.425 175.983 175.510 0.079 0.000 1.232 143 N CA -0.962 52.199 53.050 0.184 0.000 0.852 143 N CB 1.019 39.525 38.487 0.032 0.000 1.313 143 N HN 0.162 nan 8.380 nan 0.000 0.522 144 K N 0.309 120.545 120.400 -0.274 0.000 2.034 144 K HA -0.232 4.091 4.320 0.004 0.000 0.214 144 K C 1.253 177.806 176.600 -0.080 0.000 1.051 144 K CA 1.675 57.794 56.287 -0.279 0.000 0.931 144 K CB -0.322 31.971 32.500 -0.346 0.000 0.715 144 K HN 0.795 nan 8.250 nan 0.000 0.446 145 E N 0.660 120.815 120.200 -0.075 0.000 2.152 145 E HA -0.157 4.195 4.350 0.004 0.000 0.192 145 E C 1.941 178.510 176.600 -0.052 0.000 0.983 145 E CA 0.598 56.967 56.400 -0.053 0.000 0.818 145 E CB 0.177 29.852 29.700 -0.042 0.000 0.758 145 E HN 0.308 nan 8.360 nan 0.000 0.467 146 E N 0.015 120.189 120.200 -0.043 0.000 2.051 146 E HA -0.223 4.130 4.350 0.004 0.000 0.192 146 E C 1.966 178.480 176.600 -0.145 0.000 0.991 146 E CA 1.315 57.668 56.400 -0.078 0.000 0.799 146 E CB 0.000 29.674 29.700 -0.045 0.000 0.748 146 E HN 0.140 nan 8.360 nan 0.000 0.449 147 M N -0.035 119.504 119.600 -0.101 0.000 2.175 147 M HA -0.065 4.418 4.480 0.004 0.000 0.264 147 M C 2.013 178.187 176.300 -0.210 0.000 1.063 147 M CA 1.339 56.501 55.300 -0.231 0.000 1.119 147 M CB -0.187 32.321 32.600 -0.154 0.000 1.377 147 M HN 0.180 nan 8.290 nan 0.000 0.415 148 M N 0.313 119.846 119.600 -0.113 0.000 2.159 148 M HA -0.179 4.303 4.480 0.004 0.000 0.263 148 M C 1.234 177.476 176.300 -0.097 0.000 1.063 148 M CA 1.795 57.040 55.300 -0.093 0.000 1.110 148 M CB -0.584 31.980 32.600 -0.061 0.000 1.374 148 M HN 0.235 nan 8.290 nan 0.000 0.411 149 D N -0.287 120.040 120.400 -0.121 0.000 2.144 149 D HA -0.115 4.527 4.640 0.004 0.000 0.199 149 D C 1.973 178.160 176.300 -0.190 0.000 0.984 149 D CA 1.391 55.317 54.000 -0.122 0.000 0.834 149 D CB -0.279 40.410 40.800 -0.185 0.000 0.955 149 D HN 0.362 nan 8.370 nan 0.000 0.465 150 I N 0.400 120.802 120.570 -0.280 0.000 2.163 150 I HA -0.210 3.963 4.170 0.004 0.000 0.240 150 I C 2.516 178.601 176.117 -0.054 0.000 1.081 150 I CA 0.600 61.791 61.300 -0.182 0.000 1.353 150 I CB -0.292 37.615 38.000 -0.155 0.000 1.054 150 I HN -0.152 nan 8.210 nan 0.000 0.407 151 V N 0.621 120.469 119.914 -0.109 0.000 2.282 151 V HA -0.341 3.781 4.120 0.004 0.000 0.249 151 V C 2.527 178.618 176.094 -0.004 0.000 1.057 151 V CA 2.074 64.330 62.300 -0.074 0.000 1.032 151 V CB -0.725 31.020 31.823 -0.130 0.000 0.645 151 V HN 0.365 nan 8.190 nan 0.000 0.447 152 K N 0.807 121.204 120.400 -0.006 0.000 2.097 152 K HA -0.073 4.249 4.320 0.004 0.000 0.206 152 K C 2.014 178.694 176.600 0.133 0.000 1.049 152 K CA 1.615 57.935 56.287 0.055 0.000 0.933 152 K CB -0.622 31.906 32.500 0.047 0.000 0.717 152 K HN 0.423 nan 8.250 nan 0.000 0.442 153 A N 0.073 122.992 122.820 0.165 0.000 1.969 153 A HA -0.021 4.301 4.320 0.004 0.000 0.218 153 A C 2.108 179.779 177.584 0.145 0.000 1.169 153 A CA 1.411 53.599 52.037 0.251 0.000 0.635 153 A CB -0.447 18.829 19.000 0.461 0.000 0.810 153 A HN 0.315 nan 8.150 nan 0.000 0.445 154 I N -2.709 117.899 120.570 0.063 0.000 2.339 154 I HA -0.118 4.054 4.170 0.004 0.000 0.245 154 I C 2.196 178.269 176.117 -0.074 0.000 1.096 154 I CA 0.799 62.032 61.300 -0.111 0.000 1.408 154 I CB -0.402 37.511 38.000 -0.145 0.000 1.092 154 I HN 0.278 nan 8.210 nan 0.000 0.423 155 Y N 1.549 121.783 120.300 -0.110 0.000 2.241 155 Y HA -0.295 4.258 4.550 0.005 0.000 0.286 155 Y C 2.124 177.999 175.900 -0.041 0.000 1.166 155 Y CA 1.641 59.698 58.100 -0.072 0.000 1.203 155 Y CB -0.551 37.898 38.460 -0.018 0.000 0.977 155 Y HN 0.233 nan 8.280 nan 0.000 0.529 156 D N -0.965 119.512 120.400 0.129 0.000 2.194 156 D HA -0.123 4.520 4.640 0.004 0.000 0.204 156 D C 2.213 178.544 176.300 0.051 0.000 0.964 156 D CA 1.329 55.385 54.000 0.094 0.000 0.846 156 D CB -0.378 40.489 40.800 0.111 0.000 0.962 156 D HN 0.497 nan 8.370 nan 0.000 0.490 157 M N -1.424 118.174 119.600 -0.002 0.000 2.419 157 M HA 0.086 4.569 4.480 0.004 0.000 0.264 157 M C 0.750 176.997 176.300 -0.087 0.000 1.082 157 M CA 0.643 55.936 55.300 -0.013 0.000 1.119 157 M CB 0.092 32.662 32.600 -0.050 0.000 1.398 157 M HN -0.185 nan 8.290 nan 0.000 0.453 170 T N 2.646 117.276 114.554 0.126 0.000 2.888 170 T HA 0.329 4.682 4.350 0.004 0.000 0.301 170 T C -2.548 171.999 174.700 -0.256 0.000 1.001 170 T CA -0.614 61.394 62.100 -0.152 0.000 1.147 170 T CB 1.328 69.966 68.868 -0.384 0.000 0.931 170 T HN -0.015 nan 8.240 nan 0.000 0.541 171 P HA 0.077 nan 4.420 nan 0.000 0.262 171 P C 0.651 177.796 177.300 -0.258 0.000 1.455 171 P CA -0.186 62.827 63.100 -0.145 0.000 1.217 171 P CB -0.385 31.265 31.700 -0.083 0.000 1.625 172 R N 1.808 122.104 120.500 -0.340 0.000 3.930 172 R HA -0.319 4.023 4.340 0.004 0.000 0.297 172 R C 0.376 176.504 176.300 -0.287 0.000 1.252 172 R CA 1.372 57.286 56.100 -0.310 0.000 0.887 172 R CB -2.388 27.782 30.300 -0.217 0.000 1.242 172 R HN 0.407 nan 8.270 nan 0.000 0.546 173 Q N 0.472 120.008 119.800 -0.441 0.000 2.242 173 Q HA 0.067 4.409 4.340 0.004 0.000 0.246 173 Q C 0.082 175.931 176.000 -0.252 0.000 0.883 173 Q CA -0.081 55.566 55.803 -0.260 0.000 0.984 173 Q CB 0.175 28.802 28.738 -0.186 0.000 1.096 173 Q HN 0.696 nan 8.270 nan 0.000 0.452 174 H N -2.332 116.712 119.070 -0.044 0.000 2.502 174 H HA -0.071 4.488 4.556 0.004 0.000 0.283 174 H C 1.877 177.250 175.328 0.076 0.000 1.015 174 H CA 0.808 56.864 56.048 0.014 0.000 1.298 174 H CB 0.234 29.993 29.762 -0.006 0.000 1.411 174 H HN 0.077 nan 8.280 nan 0.000 0.556 175 V N 1.084 121.085 119.914 0.145 0.000 2.332 175 V HA -0.261 3.862 4.120 0.004 0.000 0.248 175 V C 1.653 177.941 176.094 0.324 0.000 1.055 175 V CA 2.077 64.495 62.300 0.198 0.000 1.038 175 V CB -0.298 31.588 31.823 0.106 0.000 0.651 175 V HN 0.439 nan 8.190 nan 0.000 0.450 176 D N -0.047 120.455 120.400 0.171 0.000 2.178 176 D HA -0.100 4.543 4.640 0.004 0.000 0.202 176 D C 2.044 178.445 176.300 0.167 0.000 0.974 176 D CA 1.041 55.129 54.000 0.146 0.000 0.841 176 D CB -0.148 40.679 40.800 0.046 0.000 0.953 176 D HN 0.368 nan 8.370 nan 0.000 0.478 177 V N 0.337 120.347 119.914 0.161 0.000 2.591 177 V HA -0.124 3.999 4.120 0.004 0.000 0.249 177 V C 2.004 178.199 176.094 0.168 0.000 1.053 177 V CA 0.753 63.137 62.300 0.140 0.000 1.068 177 V CB -0.525 31.374 31.823 0.126 0.000 0.689 177 V HN 0.081 nan 8.190 nan 0.000 0.462 178 F N 0.587 120.582 119.950 0.076 0.000 2.084 178 F HA -0.151 4.378 4.527 0.004 0.000 0.296 178 F C 2.057 177.842 175.800 -0.025 0.000 1.111 178 F CA 1.809 59.811 58.000 0.004 0.000 1.224 178 F CB -0.306 38.661 39.000 -0.054 0.000 0.991 178 F HN 0.106 nan 8.300 nan 0.000 0.471 179 F N 0.445 120.525 119.950 0.218 0.000 2.325 179 F HA -0.147 4.383 4.527 0.004 0.000 0.299 179 F C 2.642 178.450 175.800 0.014 0.000 1.090 179 F CA 1.472 59.541 58.000 0.115 0.000 1.392 179 F CB -0.648 38.442 39.000 0.150 0.000 1.053 179 F HN 0.072 nan 8.300 nan 0.000 0.521 180 Q N 0.649 120.555 119.800 0.177 0.000 2.124 180 Q HA -0.161 4.182 4.340 0.004 0.000 0.202 180 Q C 0.449 176.461 176.000 0.019 0.000 0.977 180 Q CA 1.335 57.192 55.803 0.090 0.000 0.850 180 Q CB 0.089 28.869 28.738 0.069 0.000 0.901 180 Q HN 0.277 nan 8.270 nan 0.000 0.429 181 K N -0.599 119.774 120.400 -0.046 0.000 3.163 181 K HA 0.217 4.539 4.320 0.004 0.000 0.186 181 K C -0.209 176.260 176.600 -0.218 0.000 1.111 181 K CA -0.122 56.105 56.287 -0.099 0.000 0.918 181 K CB 0.737 33.190 32.500 -0.080 0.000 1.059 181 K HN 0.070 nan 8.250 nan 0.000 0.558 182 M N -0.475 118.984 119.600 -0.235 0.000 1.968 182 M HA 0.123 4.605 4.480 0.004 0.000 0.349 182 M C -1.000 175.225 176.300 -0.126 0.000 0.870 182 M CA 0.167 55.280 55.300 -0.311 0.000 1.157 182 M CB 1.122 33.295 32.600 -0.711 0.000 2.210 182 M HN -0.011 nan 8.290 nan 0.000 0.760 183 D N 1.148 121.532 120.400 -0.028 0.000 2.280 183 D HA 0.190 4.833 4.640 0.004 0.000 0.243 183 D C 0.413 176.745 176.300 0.053 0.000 1.129 183 D CA 0.256 54.306 54.000 0.083 0.000 0.848 183 D CB 1.169 42.101 40.800 0.221 0.000 1.107 183 D HN 0.084 nan 8.370 nan 0.000 0.471 184 K N 3.065 123.494 120.400 0.048 0.000 2.137 184 K HA -0.025 4.297 4.320 0.004 0.000 0.202 184 K C 1.173 177.798 176.600 0.042 0.000 1.052 184 K CA 0.653 56.959 56.287 0.032 0.000 0.961 184 K CB -0.023 32.492 32.500 0.024 0.000 0.741 184 K HN 0.351 nan 8.250 nan 0.000 0.452 185 N N 1.163 119.899 118.700 0.060 0.000 2.331 185 N HA -0.077 4.665 4.740 0.004 0.000 0.180 185 N C 0.098 175.640 175.510 0.053 0.000 1.019 185 N CA 0.447 53.530 53.050 0.055 0.000 0.881 185 N CB -0.044 38.481 38.487 0.064 0.000 0.972 185 N HN 0.121 nan 8.380 nan 0.000 0.435 186 K N 0.190 120.635 120.400 0.074 0.000 3.129 186 K HA -0.181 4.142 4.320 0.004 0.000 0.273 186 K C -0.703 175.929 176.600 0.053 0.000 1.123 186 K CA 0.919 57.249 56.287 0.072 0.000 0.800 186 K CB -0.966 31.562 32.500 0.047 0.000 1.238 186 K HN 0.456 nan 8.250 nan 0.000 0.492 187 D N -1.407 119.030 120.400 0.062 0.000 2.367 187 D HA 0.110 4.753 4.640 0.004 0.000 0.207 187 D C 1.175 177.478 176.300 0.004 0.000 1.034 187 D CA 0.914 54.931 54.000 0.028 0.000 0.861 187 D CB 0.265 41.081 40.800 0.026 0.000 0.943 187 D HN 0.454 nan 8.370 nan 0.000 0.515 188 G N 0.143 108.965 108.800 0.038 0.000 2.148 188 G HA2 -0.145 3.818 3.960 0.004 0.000 0.203 188 G HA3 -0.145 3.818 3.960 0.004 0.000 0.203 188 G C -0.309 174.623 174.900 0.053 0.000 0.993 188 G CA -0.004 45.034 45.100 -0.103 0.000 0.661 188 G HN 0.281 nan 8.290 nan 0.000 0.518 189 I N 1.057 121.776 120.570 0.249 0.000 2.466 189 I HA 0.536 4.708 4.170 0.004 0.000 0.289 189 I C -0.111 176.250 176.117 0.406 0.000 1.026 189 I CA -1.210 60.293 61.300 0.338 0.000 1.078 189 I CB 1.907 40.004 38.000 0.161 0.000 1.249 189 I HN -0.121 nan 8.210 nan 0.000 0.429 190 V N 5.747 125.937 119.914 0.460 0.000 2.357 190 V HA 0.376 4.499 4.120 0.004 0.000 0.284 190 V C 0.628 176.969 176.094 0.412 0.000 1.018 190 V CA -0.517 61.991 62.300 0.346 0.000 0.841 190 V CB 1.777 33.737 31.823 0.228 0.000 0.991 190 V HN 0.918 nan 8.190 nan 0.000 0.437 191 T N 2.221 116.957 114.554 0.304 0.000 2.810 191 T HA 0.380 4.733 4.350 0.004 0.000 0.277 191 T C 1.086 175.698 174.700 -0.145 0.000 0.973 191 T CA -0.399 61.815 62.100 0.189 0.000 0.949 191 T CB 1.106 70.053 68.868 0.132 0.000 1.075 191 T HN 0.310 nan 8.240 nan 0.000 0.537 192 L N 0.604 121.434 121.223 -0.655 0.000 1.994 192 L HA -0.024 4.318 4.340 0.004 0.000 0.208 192 L C 2.025 178.673 176.870 -0.371 0.000 1.071 192 L CA 2.031 56.205 54.840 -1.110 0.000 0.745 192 L CB -1.153 40.328 42.059 -0.964 0.000 0.892 192 L HN 0.691 nan 8.230 nan 0.000 0.431 193 D N -0.570 119.713 120.400 -0.195 0.000 2.178 193 D HA -0.221 4.422 4.640 0.004 0.000 0.201 193 D C 2.064 178.350 176.300 -0.024 0.000 0.980 193 D CA 1.345 55.301 54.000 -0.073 0.000 0.842 193 D CB 0.038 40.810 40.800 -0.047 0.000 0.948 193 D HN 0.578 nan 8.370 nan 0.000 0.472 194 E N -0.677 119.523 120.200 -0.001 0.000 2.072 194 E HA -0.141 4.212 4.350 0.004 0.000 0.191 194 E C 1.812 178.447 176.600 0.057 0.000 0.985 194 E CA 0.404 56.828 56.400 0.041 0.000 0.801 194 E CB -0.060 29.694 29.700 0.091 0.000 0.750 194 E HN 0.149 nan 8.360 nan 0.000 0.452 195 F N 0.828 120.732 119.950 -0.076 0.000 2.163 195 F HA -0.082 4.448 4.527 0.004 0.000 0.297 195 F C 1.760 177.529 175.800 -0.052 0.000 1.094 195 F CA 1.105 59.082 58.000 -0.037 0.000 1.290 195 F CB -0.105 38.926 39.000 0.051 0.000 1.017 195 F HN -0.016 nan 8.300 nan 0.000 0.483 196 L N 0.358 121.579 121.223 -0.004 0.000 2.012 196 L HA -0.242 4.100 4.340 0.004 0.000 0.210 196 L C 2.527 179.323 176.870 -0.124 0.000 1.073 196 L CA 2.176 56.975 54.840 -0.068 0.000 0.748 196 L CB -1.045 41.055 42.059 0.068 0.000 0.891 196 L HN 0.298 nan 8.230 nan 0.000 0.431 197 E N -1.177 118.980 120.200 -0.073 0.000 2.216 197 E HA -0.168 4.184 4.350 0.004 0.000 0.192 197 E C 2.132 178.662 176.600 -0.116 0.000 0.988 197 E CA 1.158 57.518 56.400 -0.067 0.000 0.834 197 E CB -0.176 29.506 29.700 -0.031 0.000 0.772 197 E HN 0.199 nan 8.360 nan 0.000 0.479 198 S N -0.657 114.945 115.700 -0.163 0.000 2.489 198 S HA -0.017 4.455 4.470 0.004 0.000 0.228 198 S C 1.637 176.081 174.600 -0.260 0.000 0.995 198 S CA 0.599 58.681 58.200 -0.197 0.000 0.934 198 S CB -0.217 62.855 63.200 -0.213 0.000 0.771 198 S HN 0.516 nan 8.310 nan 0.000 0.522 199 C N 0.597 119.702 119.300 -0.325 0.000 2.512 199 C HA 0.215 4.677 4.460 0.004 0.000 0.276 199 C C 2.551 177.423 174.990 -0.197 0.000 1.368 199 C CA -0.093 58.738 59.018 -0.312 0.000 1.755 199 C CB -0.996 26.487 27.740 -0.427 0.000 2.008 199 C HN 0.536 nan 8.230 nan 0.000 0.511 200 Q N 1.170 120.869 119.800 -0.168 0.000 2.079 200 Q HA -0.157 4.186 4.340 0.004 0.000 0.200 200 Q C 2.115 178.062 176.000 -0.088 0.000 0.974 200 Q CA 1.428 57.162 55.803 -0.115 0.000 0.840 200 Q CB -0.247 28.439 28.738 -0.088 0.000 0.898 200 Q HN 0.677 nan 8.270 nan 0.000 0.430 201 E N 0.353 120.499 120.200 -0.090 0.000 2.110 201 E HA -0.163 4.190 4.350 0.004 0.000 0.193 201 E C -0.129 176.430 176.600 -0.069 0.000 0.988 201 E CA 0.631 56.988 56.400 -0.071 0.000 0.804 201 E CB 0.078 29.735 29.700 -0.071 0.000 0.745 201 E HN 0.156 nan 8.360 nan 0.000 0.458 202 D N 0.701 121.049 120.400 -0.087 0.000 2.402 202 D HA -0.030 4.612 4.640 0.004 0.000 0.235 202 D C 0.167 176.430 176.300 -0.063 0.000 1.226 202 D CA -0.003 53.953 54.000 -0.073 0.000 0.918 202 D CB 0.811 41.559 40.800 -0.087 0.000 1.043 202 D HN -0.005 nan 8.370 nan 0.000 0.506 203 D N 2.682 123.055 120.400 -0.046 0.000 2.263 203 D HA -0.170 4.472 4.640 0.004 0.000 0.208 203 D C 1.392 177.675 176.300 -0.029 0.000 0.971 203 D CA 0.666 54.644 54.000 -0.037 0.000 0.867 203 D CB 0.184 40.968 40.800 -0.027 0.000 0.929 203 D HN 0.270 nan 8.370 nan 0.000 0.492 204 N N -0.213 118.472 118.700 -0.026 0.000 2.309 204 N HA -0.043 4.700 4.740 0.004 0.000 0.182 204 N C 1.778 177.280 175.510 -0.013 0.000 1.018 204 N CA 0.472 53.514 53.050 -0.014 0.000 0.876 204 N CB 0.006 38.488 38.487 -0.009 0.000 0.972 204 N HN 0.338 nan 8.380 nan 0.000 0.434 205 I N 0.308 120.861 120.570 -0.027 0.000 2.235 205 I HA -0.186 3.987 4.170 0.004 0.000 0.241 205 I C 2.120 178.220 176.117 -0.029 0.000 1.085 205 I CA 0.636 61.920 61.300 -0.026 0.000 1.378 205 I CB -0.165 37.803 38.000 -0.053 0.000 1.076 205 I HN 0.047 nan 8.210 nan 0.000 0.415 206 M N 0.155 119.728 119.600 -0.045 0.000 2.144 206 M HA -0.242 4.241 4.480 0.004 0.000 0.260 206 M C 2.378 178.665 176.300 -0.020 0.000 1.067 206 M CA 1.682 56.956 55.300 -0.043 0.000 1.095 206 M CB -1.375 31.193 32.600 -0.052 0.000 1.365 206 M HN 0.239 nan 8.290 nan 0.000 0.406 207 R N -0.395 120.097 120.500 -0.013 0.000 2.092 207 R HA -0.094 4.248 4.340 0.004 0.000 0.231 207 R C 2.532 178.837 176.300 0.009 0.000 1.119 207 R CA 1.715 57.815 56.100 -0.001 0.000 0.970 207 R CB -0.038 30.261 30.300 -0.001 0.000 0.864 207 R HN 0.278 nan 8.270 nan 0.000 0.440 208 S N 0.003 115.708 115.700 0.008 0.000 2.425 208 S HA -0.008 4.465 4.470 0.004 0.000 0.225 208 S C 1.723 176.333 174.600 0.016 0.000 1.024 208 S CA 0.364 58.574 58.200 0.016 0.000 0.951 208 S CB -0.000 63.211 63.200 0.018 0.000 0.796 208 S HN 0.397 nan 8.310 nan 0.000 0.498 209 L N 0.786 122.014 121.223 0.008 0.000 2.395 209 L HA 0.226 4.568 4.340 0.004 0.000 0.218 209 L C 1.281 178.156 176.870 0.008 0.000 1.130 209 L CA 1.035 55.878 54.840 0.005 0.000 0.826 209 L CB -0.052 42.004 42.059 -0.005 0.000 0.941 209 L HN 0.285 nan 8.230 nan 0.000 0.451 210 Q N -0.637 119.173 119.800 0.016 0.000 2.206 210 Q HA 0.159 4.502 4.340 0.004 0.000 0.265 210 Q C 1.366 177.410 176.000 0.073 0.000 0.866 210 Q CA -0.216 55.609 55.803 0.038 0.000 1.073 210 Q CB 0.620 29.371 28.738 0.022 0.000 1.165 210 Q HN 0.487 nan 8.270 nan 0.000 0.465 211 L N 0.059 121.324 121.223 0.070 0.000 2.291 211 L HA 0.020 4.362 4.340 0.004 0.000 0.214 211 L C 0.152 177.140 176.870 0.197 0.000 1.120 211 L CA 0.313 55.211 54.840 0.096 0.000 0.799 211 L CB 0.126 42.222 42.059 0.061 0.000 0.925 211 L HN 0.386 nan 8.230 nan 0.000 0.446 212 F N 0.728 120.676 119.950 -0.003 0.000 2.168 212 F HA -0.249 4.280 4.527 0.004 0.000 0.451 212 F C -0.053 175.756 175.800 0.015 0.000 1.209 212 F CA -0.308 57.693 58.000 0.001 0.000 1.469 212 F CB -0.673 38.326 39.000 -0.000 0.000 2.294 212 F HN 0.087 nan 8.300 nan 0.000 0.741 213 Q N 4.539 124.102 119.800 -0.394 0.000 2.267 213 Q HA 0.364 4.707 4.340 0.004 0.000 0.255 213 Q C -0.048 175.633 176.000 -0.532 0.000 0.923 213 Q CA -0.099 55.520 55.803 -0.307 0.000 0.925 213 Q CB 0.922 29.562 28.738 -0.162 0.000 1.195 213 Q HN 0.639 nan 8.270 nan 0.000 0.417 214 N N 0.128 118.668 118.700 -0.266 0.000 2.421 214 N HA 0.504 5.247 4.740 0.004 0.000 0.285 214 N C -0.501 174.980 175.510 -0.047 0.000 1.027 214 N CA -0.743 52.215 53.050 -0.153 0.000 0.918 214 N CB 1.198 39.722 38.487 0.061 0.000 1.152 214 N HN 0.188 nan 8.380 nan 0.000 0.485 215 V N 2.230 122.137 119.914 -0.012 0.000 4.089 215 V HA 0.342 4.465 4.120 0.004 0.000 0.267 215 V C 1.138 177.245 176.094 0.022 0.000 0.997 215 V CA -0.819 61.482 62.300 0.001 0.000 0.788 215 V CB -0.503 31.302 31.823 -0.029 0.000 1.175 215 V HN 0.924 nan 8.190 nan 0.000 0.383 216 M N 0.000 119.611 119.600 0.018 0.000 2.572 216 M HA 0.000 4.483 4.480 0.004 0.000 0.227 216 M CA 0.000 55.318 55.300 0.029 0.000 0.988 216 M CB 0.000 32.625 32.600 0.042 0.000 1.302 216 M HN 0.000 nan 8.290 nan 0.000 0.411